(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol

C17H26N2O — CID 156793306

IUPAC(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)N(CC)CCN(CC)Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-4-10-17(20)19(6-3)14-13-18(5-2)15-16-11-8-7-9-12-16/h4,7-12,20H,1,5-6,13-15H2,2-3H3/b17-10-
InChIKeyMCSNVBYGKIJWLM-YVLHZVERSA-N
MW274.41 g/mol
LogP3.42
Rot. Bonds9

About (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol

(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol (PubChem CID 156793306) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol
PubChem CID156793306
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)N(CC)CCN(CC)Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-4-10-17(20)19(6-3)14-13-18(5-2)15-16-11-8-7-9-12-16/h4,7-12,20H,1,5-6,13-15H2,2-3H3/b17-10-
InChIKeyMCSNVBYGKIJWLM-YVLHZVERSA-N
XLogP3.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 174895763
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CID 142975470
4-[2-[benzyl(ethyl)amino]ethyl]phenol
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N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
N',N'-dibenzylethane-1,2-diamine;ethenamine
CID 67896793
(2E)-N-benzyl-N-ethyl-5-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 143578838
N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
N,N-dibenzylpropan-1-amine
CID 10840212
N-[2-[benzyl(ethyl)amino]ethyl]-N-nitrobenzamide;hydrochloride
CID 70265136
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol?
The IUPAC name of (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol (CID 156793306) is (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol is C=C/C=C(\O)N(CC)CCN(CC)Cc1ccccc1.
What is the InChIKey of (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol?
The InChIKey is MCSNVBYGKIJWLM-YVLHZVERSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-10-17(20)19(6-3)14-13-18(5-2)15-16-11-8-7-9-12-16/h4,7-12,20H,1,5-6,13-15H2,2-3H3/b17-10-.
What are the key properties of (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol?
(1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol has a molecular weight of 274.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[2-[benzyl(ethyl)amino]ethyl-ethylamino]buta-1,3-dien-1-ol is sourced from PubChem (CID 156793306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).